N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 863049
• Molecular Formular: C17H17N5OS
• Molecular Mass: 339.41478
• Monoisotopic Mass: 339.11538119
• SMILES: c12nc(cn1CCS2)CNC(=O)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H17N5OS/c23-16(18-10-15-12-21-7-8-24-17(21)20-15)14-4-1-3-13(9-14)11-22-6-2-5-19-22/h1-6,9,12H,7-8,10-11H2,(H,18,23)
• InChIKey: WUUJOCDCUQBVHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.726097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9501415
• LogD (pH = 7.4): 1.9917446
• Log P: 1.9923031
• Molar Refractivity: 105.9574 cm^3
• Polarizability: 35.51726 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.19
• LOG S: -2.69
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 5